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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:11:46 UTC

Update Date

2021-09-26 23:01:33 UTC

HMDB ID

HMDB0250214

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide

Description

Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112109122D          

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   -1.3057   -4.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3121   -6.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  45   1  47  -1
M  END

HMDB0250214
     RDKit          3D
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide
 85 88  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  14   1  16  -1
M  END


  Mrv1652309112109122D          

 47 50  0  0  0  0            999 V2000
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   -0.0862   -4.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8814   -7.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -7.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791   -6.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075   -6.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -5.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  CHG  2  45   1  47  -1
M  END
> <DATABASE_ID>
HMDB0250214

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NCCCC(NC1=CC=C(C=C1)[N+]([O-])=O)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N8O6/c34-33(35)36-19-7-13-26(37-24-15-17-25(18-16-24)41(46)47)29(42)39-30(43)27(21-22-9-3-1-4-10-22)38-31(44)28-14-8-20-40(28)32(45)23-11-5-2-6-12-23/h1-6,9-12,15-18,26-28,37H,7-8,13-14,19-21H2,(H,38,44)(H4,34,35,36)(H,39,42,43)

> <INCHI_KEY>
UEBBUHBSHNBANC-UHFFFAOYSA-N

> <FORMULA>
C33H38N8O6

> <MOLECULAR_WEIGHT>
642.717

> <EXACT_MASS>
642.291430976

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
66.76183591292957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[(1-benzoylpyrrolidin-2-yl)formamido]-3-phenylpropanoyl}-5-[(diaminomethylidene)amino]-2-[(4-nitrophenyl)amino]pentanamide

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
1.8396391053360794

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.396895972454736

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.541574305864204

> <JCHEM_PKA_STRONGEST_BASIC>
10.958632310063118

> <JCHEM_POLAR_SURFACE_AREA>
215.15

> <JCHEM_REFRACTIVITY>
175.2453

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[(1-benzoylpyrrolidin-2-yl)formamido]-3-phenylpropanoyl}-5-[(diaminomethylidene)amino]-2-[(4-nitrophenyl)amino]pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250214
     RDKit          3D
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide
 85 88  0  0  0  0  0  0  0  0999 V2000
   -7.1207   -3.6154   -1.2573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7124   -2.4003   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9306   -2.4456   -0.1090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1731   -1.2678   -1.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9354   -1.0334   -1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7966   -1.5658   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128   -0.8242    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -1.2014    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268   -0.4202    2.6515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517    0.9994    2.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    1.7121    2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216    3.0893    2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252    3.8427    2.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    5.2618    2.5918 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.1239    5.9332    2.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141    5.9327    2.9911 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0131    3.1451    3.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611    1.7491    3.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -0.9537    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -1.0974    2.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -0.5706   -0.0719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914   -0.4470   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -0.7140    0.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -0.0224   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    1.4755   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324    1.9775   -2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    2.0675   -2.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    2.5268   -3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    2.9217   -4.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    2.8422   -4.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    2.3813   -3.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -0.7758   -1.4894 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -0.7304   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    0.0136    0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350   -1.5793   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   -3.0357   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567   -3.5497    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285   -2.2551    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264   -1.3928    0.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002   -0.5106    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434    0.0724   -1.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581   -0.1365    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176   -0.5634    2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2809   -0.2042    3.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2387    0.6280    2.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1271    1.0889    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0817    0.7293    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1730   -4.4692   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6378   -3.6380   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1776   -1.7444    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6074   -3.2232   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8025    0.0382   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462   -1.6092   -2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967   -2.6395   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913   -1.5830   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8361   -0.9708    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778    0.2819    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538   -2.3006    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779   -0.9793    3.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0364    1.1266    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126    3.6444    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    3.7148    3.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    1.2381    3.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -0.3558   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -0.2340   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    2.0344   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563    1.6550   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    1.7878   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    2.5731   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930    3.2806   -5.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    3.1684   -5.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    2.3232   -3.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -1.4561   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563   -1.2035   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -3.5609   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731   -3.2688   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -4.2521    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -4.0193    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -1.8744    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -2.5658    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741   -1.2086    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283   -0.5862    4.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1047    0.9415    3.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    1.7644    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774    1.0928   -0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 18 10  1  0
 31 26  1  0
 39 35  1  0
 47 42  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  9 59  1  0
 11 60  1  0
 12 61  1  0
 17 62  1  0
 18 63  1  0
 21 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 43 81  1  0
 44 82  1  0
 45 83  1  0
 46 84  1  0
 47 85  1  0
M  CHG  2  14   1  16  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.667  -7.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.161  -7.708   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.407  -9.866   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.437  -8.722   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.727 -11.373   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.583 -12.403   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.192 -11.849   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.512 -13.355   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.976 -13.831   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.121 -12.800   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.801 -11.294   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.336 -10.818   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       2.667  -9.240   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       6.668 -10.010   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      14.670 -10.010   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      17.338 -10.010   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      16.004  -7.700   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       9.336 -11.550   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      14.670 -14.630   0.000  0.00  0.00           N+1
HETATM   46  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O-1
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    3   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   30   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0250214
HETATM    1  N1  UNL     1      -7.121  -3.615  -1.257  1.00  0.00           N  
HETATM    2  C1  UNL     1      -7.712  -2.400  -0.818  1.00  0.00           C  
HETATM    3  N2  UNL     1      -8.931  -2.446  -0.109  1.00  0.00           N  
HETATM    4  N3  UNL     1      -7.173  -1.268  -1.044  1.00  0.00           N  
HETATM    5  C2  UNL     1      -5.935  -1.033  -1.746  1.00  0.00           C  
HETATM    6  C3  UNL     1      -4.797  -1.566  -0.872  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.813  -0.824   0.420  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.786  -1.201   1.413  1.00  0.00           C  
HETATM    9  N4  UNL     1      -4.027  -0.420   2.652  1.00  0.00           N  
HETATM   10  C6  UNL     1      -4.052   0.999   2.654  1.00  0.00           C  
HETATM   11  C7  UNL     1      -5.177   1.712   2.247  1.00  0.00           C  
HETATM   12  C8  UNL     1      -5.222   3.089   2.222  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.125   3.843   2.609  1.00  0.00           C  
HETATM   14  N5  UNL     1      -4.141   5.262   2.592  1.00  0.00           N1+
HETATM   15  O1  UNL     1      -5.124   5.933   2.232  1.00  0.00           O  
HETATM   16  O2  UNL     1      -3.014   5.933   2.991  1.00  0.00           O1-
HETATM   17  C10 UNL     1      -3.013   3.145   3.012  1.00  0.00           C  
HETATM   18  C11 UNL     1      -2.961   1.749   3.039  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.373  -0.954   1.124  1.00  0.00           C  
HETATM   20  O3  UNL     1      -1.533  -1.097   2.122  1.00  0.00           O  
HETATM   21  N6  UNL     1      -1.739  -0.571  -0.072  1.00  0.00           N  
HETATM   22  C13 UNL     1      -0.291  -0.447  -0.111  1.00  0.00           C  
HETATM   23  O4  UNL     1       0.335  -0.714   0.936  1.00  0.00           O  
HETATM   24  C14 UNL     1       0.395  -0.022  -1.352  1.00  0.00           C  
HETATM   25  C15 UNL     1       0.660   1.475  -1.340  1.00  0.00           C  
HETATM   26  C16 UNL     1       1.332   1.977  -2.538  1.00  0.00           C  
HETATM   27  C17 UNL     1       2.724   2.068  -2.581  1.00  0.00           C  
HETATM   28  C18 UNL     1       3.407   2.527  -3.685  1.00  0.00           C  
HETATM   29  C19 UNL     1       2.729   2.922  -4.806  1.00  0.00           C  
HETATM   30  C20 UNL     1       1.352   2.842  -4.784  1.00  0.00           C  
HETATM   31  C21 UNL     1       0.663   2.381  -3.679  1.00  0.00           C  
HETATM   32  N7  UNL     1       1.615  -0.776  -1.489  1.00  0.00           N  
HETATM   33  C22 UNL     1       2.739  -0.730  -0.631  1.00  0.00           C  
HETATM   34  O5  UNL     1       2.763   0.014   0.377  1.00  0.00           O  
HETATM   35  C23 UNL     1       3.935  -1.579  -0.915  1.00  0.00           C  
HETATM   36  C24 UNL     1       3.666  -3.036  -0.894  1.00  0.00           C  
HETATM   37  C25 UNL     1       4.057  -3.550   0.453  1.00  0.00           C  
HETATM   38  C26 UNL     1       4.429  -2.255   1.227  1.00  0.00           C  
HETATM   39  N8  UNL     1       4.926  -1.393   0.202  1.00  0.00           N  
HETATM   40  C27 UNL     1       6.000  -0.511   0.041  1.00  0.00           C  
HETATM   41  O6  UNL     1       6.043   0.072  -1.130  1.00  0.00           O  
HETATM   42  C28 UNL     1       7.058  -0.136   0.936  1.00  0.00           C  
HETATM   43  C29 UNL     1       7.218  -0.563   2.225  1.00  0.00           C  
HETATM   44  C30 UNL     1       8.281  -0.204   3.054  1.00  0.00           C  
HETATM   45  C31 UNL     1       9.239   0.628   2.573  1.00  0.00           C  
HETATM   46  C32 UNL     1       9.127   1.089   1.283  1.00  0.00           C  
HETATM   47  C33 UNL     1       8.082   0.729   0.483  1.00  0.00           C  
HETATM   48  H1  UNL     1      -7.173  -4.469  -0.681  1.00  0.00           H  
HETATM   49  H2  UNL     1      -6.638  -3.638  -2.159  1.00  0.00           H  
HETATM   50  H3  UNL     1      -9.178  -1.744   0.591  1.00  0.00           H  
HETATM   51  H4  UNL     1      -9.607  -3.223  -0.300  1.00  0.00           H  
HETATM   52  H5  UNL     1      -5.802   0.038  -1.904  1.00  0.00           H  
HETATM   53  H6  UNL     1      -5.946  -1.609  -2.715  1.00  0.00           H  
HETATM   54  H7  UNL     1      -5.097  -2.640  -0.596  1.00  0.00           H  
HETATM   55  H8  UNL     1      -3.891  -1.583  -1.447  1.00  0.00           H  
HETATM   56  H9  UNL     1      -5.836  -0.971   0.857  1.00  0.00           H  
HETATM   57  H10 UNL     1      -4.678   0.282   0.208  1.00  0.00           H  
HETATM   58  H11 UNL     1      -3.854  -2.301   1.690  1.00  0.00           H  
HETATM   59  H12 UNL     1      -4.178  -0.979   3.513  1.00  0.00           H  
HETATM   60  H13 UNL     1      -6.036   1.127   1.951  1.00  0.00           H  
HETATM   61  H14 UNL     1      -6.113   3.644   1.900  1.00  0.00           H  
HETATM   62  H15 UNL     1      -2.147   3.715   3.316  1.00  0.00           H  
HETATM   63  H16 UNL     1      -2.059   1.238   3.372  1.00  0.00           H  
HETATM   64  H17 UNL     1      -2.185  -0.356  -0.978  1.00  0.00           H  
HETATM   65  H18 UNL     1      -0.303  -0.234  -2.208  1.00  0.00           H  
HETATM   66  H19 UNL     1      -0.259   2.034  -1.055  1.00  0.00           H  
HETATM   67  H20 UNL     1       1.356   1.655  -0.470  1.00  0.00           H  
HETATM   68  H21 UNL     1       3.342   1.788  -1.739  1.00  0.00           H  
HETATM   69  H22 UNL     1       4.500   2.573  -3.662  1.00  0.00           H  
HETATM   70  H23 UNL     1       3.293   3.281  -5.667  1.00  0.00           H  
HETATM   71  H24 UNL     1       0.848   3.168  -5.689  1.00  0.00           H  
HETATM   72  H25 UNL     1      -0.412   2.323  -3.676  1.00  0.00           H  
HETATM   73  H26 UNL     1       1.729  -1.456  -2.316  1.00  0.00           H  
HETATM   74  H27 UNL     1       4.356  -1.203  -1.858  1.00  0.00           H  
HETATM   75  H28 UNL     1       4.287  -3.561  -1.671  1.00  0.00           H  
HETATM   76  H29 UNL     1       2.573  -3.269  -1.094  1.00  0.00           H  
HETATM   77  H30 UNL     1       4.909  -4.252   0.427  1.00  0.00           H  
HETATM   78  H31 UNL     1       3.225  -4.019   0.976  1.00  0.00           H  
HETATM   79  H32 UNL     1       3.428  -1.874   1.602  1.00  0.00           H  
HETATM   80  H33 UNL     1       5.078  -2.566   2.017  1.00  0.00           H  
HETATM   81  H34 UNL     1       6.474  -1.209   2.655  1.00  0.00           H  
HETATM   82  H35 UNL     1       8.328  -0.586   4.057  1.00  0.00           H  
HETATM   83  H36 UNL     1      10.105   0.941   3.182  1.00  0.00           H  
HETATM   84  H37 UNL     1       9.866   1.764   0.838  1.00  0.00           H  
HETATM   85  H38 UNL     1       7.977   1.093  -0.533  1.00  0.00           H  
CONECT    1    2   48   49
CONECT    2    3    4    4
CONECT    3   50   51
CONECT    4    5
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   19   58
CONECT    9   10   59
CONECT   10   11   11   18
CONECT   11   12   60
CONECT   12   13   13   61
CONECT   13   14   17
CONECT   14   15   15   16
CONECT   17   18   18   62
CONECT   18   63
CONECT   19   20   20   21
CONECT   21   22   64
CONECT   22   23   23   24
CONECT   24   25   32   65
CONECT   25   26   66   67
CONECT   26   27   27   31
CONECT   27   28   68
CONECT   28   29   29   69
CONECT   29   30   70
CONECT   30   31   31   71
CONECT   31   72
CONECT   32   33   73
CONECT   33   34   34   35
CONECT   35   36   39   74
CONECT   36   37   75   76
CONECT   37   38   77   78
CONECT   38   39   79   80
CONECT   39   40
CONECT   40   41   41   42
CONECT   42   43   43   47
CONECT   43   44   81
CONECT   44   45   45   82
CONECT   45   46   83
CONECT   46   47   47   84
CONECT   47   85
END

HMDB0250214
     RDKit          3D
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide
 85 88  0  0  0  0  0  0  0  0999 V2000
   -7.1207   -3.6154   -1.2573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7124   -2.4003   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9306   -2.4456   -0.1090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1731   -1.2678   -1.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9354   -1.0334   -1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7966   -1.5658   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128   -0.8242    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -1.2014    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268   -0.4202    2.6515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517    0.9994    2.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    1.7121    2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216    3.0893    2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252    3.8427    2.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    5.2618    2.5918 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.1239    5.9332    2.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141    5.9327    2.9911 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0131    3.1451    3.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611    1.7491    3.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -0.9537    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -1.0974    2.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -0.5706   -0.0719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914   -0.4470   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -0.7140    0.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -0.0224   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    1.4755   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324    1.9775   -2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    2.0675   -2.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    2.5268   -3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    2.9217   -4.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    2.8422   -4.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    2.3813   -3.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -0.7758   -1.4894 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -0.7304   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    0.0136    0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350   -1.5793   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   -3.0357   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567   -3.5497    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285   -2.2551    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264   -1.3928    0.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002   -0.5106    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434    0.0724   -1.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581   -0.1365    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176   -0.5634    2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2809   -0.2042    3.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2387    0.6280    2.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1271    1.0889    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0817    0.7293    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1730   -4.4692   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6378   -3.6380   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1776   -1.7444    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6074   -3.2232   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8025    0.0382   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462   -1.6092   -2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967   -2.6395   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913   -1.5830   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8361   -0.9708    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778    0.2819    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538   -2.3006    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779   -0.9793    3.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0364    1.1266    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126    3.6444    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    3.7148    3.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    1.2381    3.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -0.3558   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -0.2340   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    2.0344   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563    1.6550   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    1.7878   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    2.5731   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930    3.2806   -5.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    3.1684   -5.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    2.3232   -3.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -1.4561   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563   -1.2035   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -3.5609   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731   -3.2688   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -4.2521    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -4.0193    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -1.8744    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -2.5658    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741   -1.2086    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283   -0.5862    4.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1047    0.9415    3.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    1.7644    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774    1.0928   -0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 18 10  1  0
 31 26  1  0
 39 35  1  0
 47 42  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  9 59  1  0
 11 60  1  0
 12 61  1  0
 17 62  1  0
 18 63  1  0
 21 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 43 81  1  0
 44 82  1  0
 45 83  1  0
 46 84  1  0
 47 85  1  0
M  CHG  2  14   1  16  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₃₈N₈O₆

Average Molecular Weight

642.717

Monoisotopic Molecular Weight

642.291430976

IUPAC Name

N-{2-[(1-benzoylpyrrolidin-2-yl)formamido]-3-phenylpropanoyl}-5-[(diaminomethylidene)amino]-2-[(4-nitrophenyl)amino]pentanamide

Traditional Name

N-{2-[(1-benzoylpyrrolidin-2-yl)formamido]-3-phenylpropanoyl}-5-[(diaminomethylidene)amino]-2-[(4-nitrophenyl)amino]pentanamide

CAS Registry Number

Not Available

SMILES

NC(N)=NCCCC(NC1=CC=C(C=C1)[N+]([O-])=O)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C33H38N8O6/c34-33(35)36-19-7-13-26(37-24-15-17-25(18-16-24)41(46)47)29(42)39-30(43)27(21-22-9-3-1-4-10-22)38-31(44)28-14-8-20-40(28)32(45)23-11-5-2-6-12-23/h1-6,9-12,15-18,26-28,37H,7-8,13-14,19-21H2,(H,38,44)(H4,34,35,36)(H,39,42,43)

InChI Key

UEBBUHBSHNBANC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Amphetamine or derivatives
Benzamide
Benzoic acid or derivatives
Nitrobenzene
Nitroaromatic compound
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
N-acylpyrrolidine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Organic nitro compound
C-nitro compound
N-acylimine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboximidamide
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Secondary amine
Azacycle
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Organooxygen compound
Organic oxide
Organic nitrogen compound
Amine
Imine
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Organonitrogen compound
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.74	ALOGPS
logP	1.84	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.54	ChemAxon
pKa (Strongest Basic)	10.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	215.15 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	175.25 m³·mol⁻¹	ChemAxon
Polarizability	66.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	231.25	30932474
DeepCCS	[M-H]-	229.426	30932474
DeepCCS	[M-2H]-	262.667	30932474
DeepCCS	[M+Na]+	236.856	30932474
AllCCS	[M+H]+	242.3	32859911
AllCCS	[M+H-H2O]+	241.7	32859911
AllCCS	[M+NH4]+	242.9	32859911
AllCCS	[M+Na]+	243.0	32859911
AllCCS	[M-H]-	221.2	32859911
AllCCS	[M+Na-2H]-	223.8	32859911
AllCCS	[M+HCOO]-	226.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide	NC(N)=NCCCC(NC1=CC=C(C=C1)[N+]([O-])=O)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1	5943.3	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide	NC(N)=NCCCC(NC1=CC=C(C=C1)[N+]([O-])=O)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1	4122.8	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide	NC(N)=NCCCC(NC1=CC=C(C=C1)[N+]([O-])=O)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1	5963.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1	5893.6	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1	4960.6	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1	8667.5	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1)C(CCCN=C(N)N)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1	5639.6	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1)C(CCCN=C(N)N)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1	4824.9	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1)C(CCCN=C(N)N)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1	8891.8	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)C(CCCN=C(N)N)NC1=CC=C([N+](=O)[O-])C=C1	5702.7	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)C(CCCN=C(N)N)NC1=CC=C([N+](=O)[O-])C=C1	4819.4	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)C(CCCN=C(N)N)NC1=CC=C([N+](=O)[O-])C=C1	8915.7	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(=O)C(CCCN=C(N)N)NC1=CC=C([N+](=O)[O-])C=C1	5696.1	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(=O)C(CCCN=C(N)N)NC1=CC=C([N+](=O)[O-])C=C1	4868.9	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(=O)C(CCCN=C(N)N)NC1=CC=C([N+](=O)[O-])C=C1	8934.6	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)N[Si](C)(C)C	5920.7	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)N[Si](C)(C)C	4775.7	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)N[Si](C)(C)C	8077.5	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #2	C[Si](C)(C)N(C(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C	5767.3	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #2	C[Si](C)(C)N(C(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C	4907.3	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #2	C[Si](C)(C)N(C(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C	8444.3	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	5665.5	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4711.8	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	8348.7	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #4	C[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C	5739.2	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #4	C[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C	4748.4	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #4	C[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C	8361.5	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #5	C[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C	5735.5	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #5	C[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C	4786.4	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #5	C[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C	8381.9	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #6	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)C(CCCN=C(N)N)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	5484.8	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #6	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)C(CCCN=C(N)N)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4659.3	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #6	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)C(CCCN=C(N)N)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	8574.6	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #7	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(=O)C(CCCN=C(N)N)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	5499.5	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #7	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(=O)C(CCCN=C(N)N)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4693.3	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #7	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(=O)C(CCCN=C(N)N)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	8588.2	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #8	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC1=CC=C([N+](=O)[O-])C=C1)C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C	5565.2	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #8	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC1=CC=C([N+](=O)[O-])C=C1)C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C	4754.9	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TMS,isomer #8	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC1=CC=C([N+](=O)[O-])C=C1)C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C	8610.1	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	5749.9	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	4708.8	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	7538.4	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #10	C[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	5602.9	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #10	C[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4684.4	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #10	C[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	8031.5	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #11	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CCCN=C(N)N)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	5368.1	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #11	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CCCN=C(N)N)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4614.2	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #11	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CCCN=C(N)N)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	8250.9	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N[Si](C)(C)C	5707.7	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N[Si](C)(C)C	4509.8	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N[Si](C)(C)C	7617.2	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	5766.6	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	4570.7	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	7612.8	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	5761.2	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	4590.9	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	7638.1	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #5	C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1	5563.6	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #5	C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1	4675.9	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #5	C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1	8117.7	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #6	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC1=CC=C([N+](=O)[O-])C=C1	5623.3	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #6	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC1=CC=C([N+](=O)[O-])C=C1	4746.0	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #6	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC1=CC=C([N+](=O)[O-])C=C1	8124.9	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #7	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC1=CC=C([N+](=O)[O-])C=C1	5643.1	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #7	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC1=CC=C([N+](=O)[O-])C=C1	4767.8	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #7	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC1=CC=C([N+](=O)[O-])C=C1	8141.8	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #8	C[Si](C)(C)NC(N)=NCCCC(C(=O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	5507.2	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #8	C[Si](C)(C)NC(N)=NCCCC(C(=O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4582.2	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #8	C[Si](C)(C)NC(N)=NCCCC(C(=O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	8005.7	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #9	C[Si](C)(C)NC(N)=NCCCC(C(=O)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	5541.2	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #9	C[Si](C)(C)NC(N)=NCCCC(C(=O)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4590.8	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,3TMS,isomer #9	C[Si](C)(C)NC(N)=NCCCC(C(=O)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	8017.4	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1	6105.2	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1	5098.4	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1	8570.8	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1)C(CCCN=C(N)N)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1	5879.1	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1)C(CCCN=C(N)N)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1	4985.0	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1)C(CCCN=C(N)N)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1	8811.2	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)C(CCCN=C(N)N)NC1=CC=C([N+](=O)[O-])C=C1	5917.2	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)C(CCCN=C(N)N)NC1=CC=C([N+](=O)[O-])C=C1	4988.7	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)C(CCCN=C(N)N)NC1=CC=C([N+](=O)[O-])C=C1	8787.6	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(=O)C(CCCN=C(N)N)NC1=CC=C([N+](=O)[O-])C=C1	5908.6	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(=O)C(CCCN=C(N)N)NC1=CC=C([N+](=O)[O-])C=C1	5028.8	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(=O)C(CCCN=C(N)N)NC1=CC=C([N+](=O)[O-])C=C1	8819.9	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)N[Si](C)(C)C(C)(C)C	6270.6	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)N[Si](C)(C)C(C)(C)C	5077.4	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)N[Si](C)(C)C(C)(C)C	7775.0	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	6119.3	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5221.9	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	8280.6	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	6030.3	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5025.8	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	8218.2	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	6074.8	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5072.4	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	8199.6	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	6075.9	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5100.3	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC1=CC=C([N+](=O)[O-])C=C1)C(=O)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	8223.3	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)C(CCCN=C(N)N)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5804.8	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)C(CCCN=C(N)N)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5015.2	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(=O)C(CCCN=C(N)N)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	8420.6	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(=O)C(CCCN=C(N)N)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5839.4	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(=O)C(CCCN=C(N)N)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5031.6	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(=O)C(CCCN=C(N)N)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	8439.4	Standard polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC1=CC=C([N+](=O)[O-])C=C1)C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5874.6	Semi standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC1=CC=C([N+](=O)[O-])C=C1)C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5095.0	Standard non polar	33892256
Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC1=CC=C([N+](=O)[O-])C=C1)C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCCN1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	8430.9	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11278730

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22257022

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide (HMDB0250214)

MOL for HMDB0250214 (Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide)

3D MOL for HMDB0250214 (Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide)

3D SDF for HMDB0250214 (Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide)

3D-SDF for HMDB0250214 (Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide)

PDB for HMDB0250214 (Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide)

3D PDB for HMDB0250214 (Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide)

SMILES for HMDB0250214 (Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide)

INCHI for HMDB0250214 (Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide)

Structure for HMDB0250214 (Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide)

3D Structure for HMDB0250214 (Benzoyl-prolyl-phenylalanyl-arginine-p-nitroanilide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized